Electronic and magnetic properties of Fe ₃ Pd and Co ₃ Pd with density functional theory and the Monte Carlo method

This study investigated the structure, electronic properties, and the exchange coupling of X 3 Pd (X [Formula: see text] Fe, Co) by applying the density functional theory (DFT). It is found that the density of states (DOS) for electrons with spin-up and spin-down is asymmetric in both compounds. This indicates that the material has strong spin polarization and possesses magnetic properties. The values of the exchange coupling of the two alloys are obtained by constructing the energy difference of different magnetic types. The transformation temperature was determined through the Ising model and the Monte Carlo method. The results showed that Co 3 Pd has a relatively high transformation temperature, approximately 1282 K. However, Fe 3 Pd has a relatively low transformation temperature, approximately 593 K. Compared with Fe 3 Pd, under the same magnetic field variation, Co 3 Pd has higher magnetic entropy. In the low-temperature region, the magnetic field has no significant effect on the magnetization and magnetic susceptibility. However, in the high-temperature region, the remanent magnetization increases as the magnetic field increases.